Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4068893
Preview
| Coordinates | 4068893.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C51 H52 B N5 O |
|---|---|
| Calculated formula | C51 H52 B N5 O |
| SMILES | n1(c[n+](c2ccccc12)c1nc(ccc1)Nc1ccccc1N(CCCC)C=O)CCCC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Silver and Palladium Complexes of a Bis(benzimidazolin-2-ylidene)pyridine Pincer Ligand |
| Authors of publication | Brown, David H.; Nealon, Gareth L.; Simpson, Peter V.; Skelton, Brian W.; Wang, Zhisen |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 6 |
| Pages of publication | 1965 |
| a | 13.7656 ± 0.0005 Å |
| b | 16.9938 ± 0.0004 Å |
| c | 18.7677 ± 0.0006 Å |
| α | 90° |
| β | 106.499 ± 0.004° |
| γ | 90° |
| Cell volume | 4209.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.108 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.0749 |
| Weighted residual factors for all reflections included in the refinement | 0.0865 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.943 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4068893.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4068893.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4068893.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068893.cif |
| 40024 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068890, 4068891, 4068892, 4068893 via cif-deposit CGI script. |
4068893.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.